# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:30:01 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: N-[(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 MT1  MT1  'N-[(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid'  ligand  54  33  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MT1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MT1  N1    N  NR16   1  -0.721   6.2818   5.1691   -8.0399
 MT1  C2    C  CR6    0   0.740   5.5787   4.2083   -8.6817
 MT1  NA2   N  NH2    0  -0.799   6.1894   3.4911   -9.6030
 MT1  N3    N  N      0  -0.492   4.3006   3.9568   -8.4204
 MT1  C4    C  CR6    0   0.535   3.6668   4.6715   -7.5088
 MT1  NA4   N  NH2    0  -0.771   2.4087   4.4297   -7.2278
 MT1  C4A   C  CR66   0   0.060   4.3466   5.7405   -6.7991
 MT1  N5    N  N      0  -0.373   3.7080   6.4818   -5.9026
 MT1  C6    C  CR6    0   0.179   4.3869   7.4252   -5.2950
 MT1  C7    C  CR16   0  -0.060   5.7509   7.6175   -5.5973
 MT1  N8    N  N      0  -0.378   6.3925   6.8952   -6.4872
 MT1  C8A   C  CR66   0   0.562   5.6834   5.9528   -7.0954
 MT1  C9    C  CH2    0  -0.419   3.6825   8.3074   -4.2930
 MT1  N10   N  NT     0  -0.492   2.3593   7.8679   -3.9627
 MT1  CM    C  CH3    0  -0.542   1.2746   8.3222   -4.8044
 MT1  C11   C  C      0  -0.048   1.7538   4.5725   -1.4087
 MT1  C12   C  C1     0  -0.264   0.6979   5.1679   -2.0924
 MT1  C13   C  C1     0  -0.350   0.8956   6.2271   -2.9568
 MT1  C14   C  C      0   0.404   2.1773   6.7718   -3.1571
 MT1  C15   C  C1     0  -0.327   3.2438   6.1621   -2.4727
 MT1  C16   C  C1     0  -0.289   3.0280   5.0935   -1.6237
 MT1  O     O  O      0  -0.522   0.3550   3.3367    0.0464
 MT1  N     N  NH1    0  -0.642   2.4955   2.6561   -0.1716
 MT1  CA    C  CH1    0  -0.210   2.4210   1.5258    0.7224
 MT1  CT    C  C      0   0.414   3.8480   1.1289    1.1688
 MT1  O1    O  OC    -1  -0.602   4.8064   1.6748    0.5863
 MT1  O2    O  O      0  -0.609   3.9087   0.2736    2.0711
 MT1  CB    C  CH2    0  -0.422   1.7050   0.3274    0.0878
 MT1  CG    C  CH2    0  -0.561   2.3457  -0.1580   -1.2086
 MT1  CD    C  C      0   0.417   2.1314   0.7726   -2.4188
 MT1  OE1   O  O      0  -0.630   3.1353   1.0584   -3.1052
 MT1  OE2   O  OC    -1  -0.616   0.9570   1.1266   -2.6466
 MT1  H     H  HNH1   0   0.383   3.3630   2.7284   -0.6799
 MT1  H1    H  HNR6   0   0.447   7.2604   5.3259   -8.2483
 MT1  HA21  H  HNH2   0   0.435   5.6759   2.7703  -10.0829
 MT1  HA22  H  HNH2   0   0.436   7.1527   3.6365   -9.8564
 MT1  HA41  H  HNH2   0   0.430   1.9028   3.6972   -7.7000
 MT1  HA42  H  HNH2   0   0.428   1.9305   4.9746   -6.5272
 MT1  H7    H  HCR6   0   0.302   6.3183   8.3883   -5.0888
 MT1  H91   H  HCH2   0   0.286   4.3003   8.4100   -3.3971
 MT1  H92   H  HCH2   0   0.307   3.6207   9.3169   -4.7058
 MT1  HM1   H  HCH3   0   0.260   1.6089   9.1766   -5.3873
 MT1  HM2   H  HCH3   0   0.244   0.4195   8.6514   -4.2109
 MT1  HM3   H  HCH3   0   0.232   0.9313   7.5522   -5.5016
 MT1  H12   H  H      0   0.246  -0.3072   4.7918   -1.9533
 MT1  H13   H  H      0   0.265   0.0373   6.6340   -3.4719
 MT1  H15   H  H      0   0.259   4.2589   6.5159   -2.5844
 MT1  H16   H  H      0   0.243   3.8876   4.6874   -1.1040
 MT1  HA    H  HCH1   0   0.233   1.8597   1.8241    1.6138
 MT1  HB1   H  HCH2   0   0.220   0.6637   0.5898   -0.1046
 MT1  HB2   H  HCH2   0   0.213   1.6937  -0.4770    0.8268
 MT1  HG1   H  HCH2   0   0.199   3.4114  -0.3506   -1.0615
 MT1  HG2   H  HCH2   0   0.217   1.8975  -1.1258   -1.4630
 MT1  C     C  C      0   0.544   1.4689   3.4610   -0.4601

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 MT1  N1   H1    single    0.860  0.020  1.020
 MT1  N1   C8A   aromatic  1.365  0.020  1.365
 MT1  N1   C2    aromatic  1.352  0.020  1.352
 MT1  C2   NA2   single    1.318  0.020  1.318
 MT1  C2   N3    aromatic  1.329  0.020  1.329
 MT1  NA2  HA21  single    0.860  0.020  1.020
 MT1  NA2  HA22  single    0.860  0.020  1.020
 MT1  N3   C4    aromatic  1.320  0.020  1.320
 MT1  C4   C4A   aromatic  1.452  0.020  1.452
 MT1  C4   NA4   single    1.312  0.020  1.312
 MT1  NA4  HA41  single    0.860  0.020  1.020
 MT1  NA4  HA42  single    0.860  0.020  1.020
 MT1  C4A  C8A   aromatic  1.386  0.020  1.386
 MT1  C4A  N5    aromatic  1.327  0.020  1.327
 MT1  N5   C6    aromatic  1.312  0.020  1.312
 MT1  C6   C7    aromatic  1.410  0.020  1.410
 MT1  C6   C9    single    1.510  0.020  1.510
 MT1  C7   N8    aromatic  1.314  0.020  1.314
 MT1  C7   H7    single    0.930  0.020  1.080
 MT1  N8   C8A   aromatic  1.327  0.020  1.327
 MT1  C9   N10   single    1.433  0.020  1.433
 MT1  C9   H91   single    0.970  0.020  1.090
 MT1  C9   H92   single    0.970  0.020  1.090
 MT1  N10  C14   single    1.373  0.020  1.373
 MT1  N10  CM    single    1.446  0.020  1.446
 MT1  CM   HM1   single    0.970  0.020  1.090
 MT1  CM   HM2   single    0.970  0.020  1.090
 MT1  CM   HM3   single    0.970  0.020  1.090
 MT1  C11  C     single    1.489  0.020  1.489
 MT1  C11  C12   aromatic  1.392  0.020  1.392
 MT1  C11  C16   aromatic  1.393  0.020  1.393
 MT1  C12  C13   aromatic  1.381  0.020  1.381
 MT1  C12  H12   single    0.930  0.020  1.080
 MT1  C13  C14   aromatic  1.407  0.020  1.407
 MT1  C13  H13   single    0.930  0.020  1.080
 MT1  C14  C15   aromatic  1.406  0.020  1.406
 MT1  C15  C16   aromatic  1.382  0.020  1.382
 MT1  C15  H15   single    0.930  0.020  1.080
 MT1  C16  H16   single    0.930  0.020  1.080
 MT1  C    O     double    1.230  0.020  1.230
 MT1  C    N     single    1.336  0.020  1.336
 MT1  N    CA    single    1.443  0.020  1.443
 MT1  N    H     single    0.860  0.020  1.020
 MT1  CA   CB    single    1.534  0.020  1.534
 MT1  CA   CT    single    1.547  0.020  1.547
 MT1  CA   HA    single    0.970  0.020  1.090
 MT1  CT   O2    deloc     1.245  0.020  1.245
 MT1  CT   O1    deloc     1.247  0.020  1.247
 MT1  CB   CG    single    1.525  0.020  1.525
 MT1  CB   HB1   single    0.970  0.020  1.090
 MT1  CB   HB2   single    0.970  0.020  1.090
 MT1  CG   CD    single    1.542  0.020  1.542
 MT1  CG   HG1   single    0.970  0.020  1.090
 MT1  CG   HG2   single    0.970  0.020  1.090
 MT1  CD   OE1   deloc     1.249  0.020  1.249
 MT1  CD   OE2   deloc     1.248  0.020  1.248

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 MT1  H1    N1   C8A   118.48  3.000
 MT1  C8A   N1   C2    120.54  3.000
 MT1  H1    N1   C2    120.97  3.000
 MT1  N3    C2   NA2   118.71  3.000
 MT1  N3    C2   N1    122.77  3.000
 MT1  NA2   C2   N1    118.52  3.000
 MT1  HA22  NA2  HA21  118.14  3.000
 MT1  HA22  NA2  C2    122.74  3.000
 MT1  HA21  NA2  C2    119.12  3.000
 MT1  C4    N3   C2    119.68  3.000
 MT1  C4A   C4   NA4   118.69  3.000
 MT1  NA4   C4   N3    120.57  3.000
 MT1  C4A   C4   N3    120.74  3.000
 MT1  HA42  NA4  HA41  118.71  3.000
 MT1  HA42  NA4  C4    120.28  3.000
 MT1  HA41  NA4  C4    121.01  3.000
 MT1  C8A   C4A  N5    121.54  3.000
 MT1  N5    C4A  C4    121.07  3.000
 MT1  C8A   C4A  C4    117.38  3.000
 MT1  C6    N5   C4A   117.75  3.000
 MT1  C9    C6   C7    120.93  3.000
 MT1  C9    C6   N5    119.10  3.000
 MT1  C7    C6   N5    119.96  3.000
 MT1  H7    C7   N8    116.95  3.000
 MT1  H7    C7   C6    120.18  3.000
 MT1  N8    C7   C6    122.87  3.000
 MT1  C8A   N8   C7    116.11  3.000
 MT1  N8    C8A  C4A   121.76  3.000
 MT1  N8    C8A  N1    119.37  3.000
 MT1  C4A   C8A  N1    118.87  3.000
 MT1  H92   C9   H91   104.77  3.000
 MT1  H92   C9   N10   108.56  3.000
 MT1  H91   C9   N10   111.22  3.000
 MT1  H92   C9   C6    108.40  3.000
 MT1  H91   C9   C6    109.58  3.000
 MT1  N10   C9   C6    113.87  3.000
 MT1  C14   N10  CM    119.54  3.000
 MT1  CM    N10  C9    117.53  3.000
 MT1  C14   N10  C9    120.18  3.000
 MT1  HM3   CM   HM2   108.24  3.000
 MT1  HM3   CM   HM1   107.94  3.000
 MT1  HM2   CM   HM1   107.18  3.000
 MT1  HM3   CM   N10   112.66  3.000
 MT1  HM2   CM   N10   111.45  3.000
 MT1  HM1   CM   N10   109.17  3.000
 MT1  C     C11  C16   123.54  3.000
 MT1  C16   C11  C12   117.27  3.000
 MT1  C     C11  C12   119.16  3.000
 MT1  H12   C12  C13   118.68  3.000
 MT1  H12   C12  C11   119.53  3.000
 MT1  C13   C12  C11   121.79  3.000
 MT1  H13   C13  C14   120.66  3.000
 MT1  H13   C13  C12   118.25  3.000
 MT1  C14   C13  C12   121.09  3.000
 MT1  C15   C14  C13   116.98  3.000
 MT1  C15   C14  N10   122.09  3.000
 MT1  C13   C14  N10   120.90  3.000
 MT1  H15   C15  C16   117.61  3.000
 MT1  H15   C15  C14   121.34  3.000
 MT1  C16   C15  C14   121.05  3.000
 MT1  H16   C16  C15   117.43  3.000
 MT1  H16   C16  C11   120.76  3.000
 MT1  C15   C16  C11   121.79  3.000
 MT1  H     N    CA    114.39  3.000
 MT1  H     N    C     120.61  3.000
 MT1  CA    N    C     124.47  3.000
 MT1  HA    CA   CB    108.09  3.000
 MT1  HA    CA   CT    107.93  3.000
 MT1  CB    CA   CT    110.46  3.000
 MT1  HA    CA   N     108.51  3.000
 MT1  CT    CA   N     109.40  3.000
 MT1  CB    CA   N     112.33  3.000
 MT1  O2    CT   O1    127.00  3.000
 MT1  O1    CT   CA    117.50  3.000
 MT1  O2    CT   CA    115.49  3.000
 MT1  HB2   CB   HB1   106.65  3.000
 MT1  HB2   CB   CG    110.18  3.000
 MT1  HB1   CB   CG    109.12  3.000
 MT1  HB2   CB   CA    107.48  3.000
 MT1  HB1   CB   CA    109.31  3.000
 MT1  CG    CB   CA    113.84  3.000
 MT1  HG2   CG   HG1   105.92  3.000
 MT1  HG2   CG   CD    107.09  3.000
 MT1  HG1   CG   CD    110.34  3.000
 MT1  HG2   CG   CB    107.84  3.000
 MT1  HG1   CG   CB    110.57  3.000
 MT1  CD    CG   CB    114.63  3.000
 MT1  OE2   CD   OE1   126.24  3.000
 MT1  OE2   CD   CG    116.45  3.000
 MT1  OE1   CD   CG    117.24  3.000
 MT1  N     C    O     123.10  3.000
 MT1  N     C    C11   116.12  3.000
 MT1  O     C    C11   120.74  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 MT1  CONST_01  C4    C4A  C8A  N1      0.00   0.0  0
 MT1  CONST_02  N5    C4A  C8A  N1    180.00   0.0  0
 MT1  CONST_03  C7    N8   C8A  N1    180.00   0.0  0
 MT1  CONST_04  C4    N3   C2   N1      0.00   0.0  0
 MT1  CONST_05  C4A   C8A  N1   C2      0.00   0.0  0
 MT1  CONST_06  N8    C8A  N1   C2    180.00   0.0  0
 MT1  CONST_07  C4A   C4   N3   C2      0.00   0.0  0
 MT1  CONST_08  C8A   N1   C2   N3      0.00   0.0  0
 MT1  CONST_09  C8A   C4A  C4   N3      0.00   0.0  0
 MT1  CONST_10  N5    C4A  C4   N3    180.00   0.0  0
 MT1  CONST_11  N8    C8A  C4A  C4    180.00   0.0  0
 MT1  CONST_12  C6    N5   C4A  C4    180.00   0.0  0
 MT1  CONST_13  C7    N8   C8A  C4A     0.00   0.0  0
 MT1  CONST_14  C7    C6   N5   C4A     0.00   0.0  0
 MT1  CONST_15  N8    C8A  C4A  N5      0.00   0.0  0
 MT1  CONST_16  N8    C7   C6   N5      0.00   0.0  0
 MT1  CONST_17  C8A   C4A  N5   C6      0.00   0.0  0
 MT1  CONST_18  C8A   N8   C7   C6      0.00   0.0  0
 MT1  CONST_19  C14   C13  C12  C11     0.00   0.0  0
 MT1  CONST_20  C14   C15  C16  C11     0.00   0.0  0
 MT1  CONST_21  C15   C16  C11  C12     0.00   0.0  0
 MT1  CONST_22  C15   C14  C13  C12     0.00   0.0  0
 MT1  CONST_23  C16   C11  C12  C13     0.00   0.0  0
 MT1  CONST_24  C16   C15  C14  C13     0.00   0.0  0
 MT1  CONST_25  NA4   C4   N3   C2    180.00   0.0  0
 MT1  CONST_26  C8A   N1   C2   NA2   180.00   0.0  0
 MT1  CONST_27  C4    N3   C2   NA2   180.00   0.0  0
 MT1  CONST_28  C8A   C4A  C4   NA4   180.00   0.0  0
 MT1  CONST_29  N5    C4A  C4   NA4     0.00   0.0  0
 MT1  CONST_30  C9    C6   N5   C4A   180.00   0.0  0
 MT1  CONST_31  C9    C6   C7   N8    180.00   0.0  0
 MT1  CONST_32  C12   C13  C14  N10   180.00   0.0  0
 MT1  CONST_33  C16   C15  C14  N10   180.00   0.0  0
 MT1  CONST_34  C     C11  C12  C13   180.00   0.0  0
 MT1  CONST_35  C     C11  C16  C15   180.00   0.0  0
 MT1  CONST_36  H1    N1   C2   N3    180.00   0.0  0
 MT1  CONST_37  H7    C7   C6   N5    180.00   0.0  0
 MT1  CONST_38  H13   C13  C12  C11   180.00   0.0  0
 MT1  CONST_39  H15   C15  C16  C11   180.00   0.0  0
 MT1  CONST_40  H16   C16  C11  C12   180.00   0.0  0
 MT1  CONST_41  H12   C12  C13  C14   180.00   0.0  0
 MT1  CONST_42  C13   C14  N10  C9    180.00   0.0  0
 MT1  CONST_43  C15   C14  N10  C9      0.00   0.0  0
 MT1  CONST_44  C13   C14  N10  CM      0.00   0.0  0
 MT1  CONST_45  C15   C14  N10  CM    180.00   0.0  0
 MT1  CONST_46  HA21  NA2  C2   N1    180.00   0.0  0
 MT1  CONST_47  HA22  NA2  C2   N1      0.00   0.0  0
 MT1  CONST_48  HA41  NA4  C4   N3      0.00   0.0  0
 MT1  CONST_49  HA42  NA4  C4   N3    180.00   0.0  0
 MT1  CONST_50  CA    N    C    C11   180.00   0.0  0
 MT1  CONST_51  H     N    C    C11     0.00   0.0  0
 MT1  CONST_52  CA    N    C    O       0.00   0.0  0
 MT1  Var_01    N10   C9   C6   N5      9.21  30.0  2
 MT1  Var_02    C14   N10  C9   C6     73.94  30.0  3
 MT1  Var_03    O     C    C11  C12   -23.05  30.0  2
 MT1  Var_04    HM1   CM   N10  C14  -178.39  30.0  3
 MT1  Var_05    CD    CG   CB   CA    -72.47  30.0  3
 MT1  Var_06    OE1   CD   CG   CB    132.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MT1  chir_01  CA  N  CB  CT  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MT1  plan-1  N10   0.020
 MT1  plan-1  C11   0.020
 MT1  plan-1  C12   0.020
 MT1  plan-1  C13   0.020
 MT1  plan-1  C14   0.020
 MT1  plan-1  C15   0.020
 MT1  plan-1  C16   0.020
 MT1  plan-1  H12   0.020
 MT1  plan-1  H13   0.020
 MT1  plan-1  H15   0.020
 MT1  plan-1  H16   0.020
 MT1  plan-1  C     0.020
 MT1  plan-2  CA    0.020
 MT1  plan-2  CT    0.020
 MT1  plan-2  O1    0.020
 MT1  plan-2  O2    0.020
 MT1  plan-3  CG    0.020
 MT1  plan-3  CD    0.020
 MT1  plan-3  OE1   0.020
 MT1  plan-3  OE2   0.020
 MT1  plan-4  N1    0.020
 MT1  plan-4  C2    0.020
 MT1  plan-4  NA2   0.020
 MT1  plan-4  N3    0.020
 MT1  plan-4  C4    0.020
 MT1  plan-4  NA4   0.020
 MT1  plan-4  C4A   0.020
 MT1  plan-4  N5    0.020
 MT1  plan-4  C6    0.020
 MT1  plan-4  C7    0.020
 MT1  plan-4  N8    0.020
 MT1  plan-4  C8A   0.020
 MT1  plan-4  C9    0.020
 MT1  plan-4  H1    0.020
 MT1  plan-4  H7    0.020
 MT1  plan-5  C11   0.020
 MT1  plan-5  O     0.020
 MT1  plan-5  N     0.020
 MT1  plan-5  CA    0.020
 MT1  plan-5  H     0.020
 MT1  plan-5  C     0.020
 MT1  plan-6  C2    0.020
 MT1  plan-6  NA2   0.020
 MT1  plan-6  HA21  0.020
 MT1  plan-6  HA22  0.020
 MT1  plan-7  C4    0.020
 MT1  plan-7  NA4   0.020
 MT1  plan-7  HA41  0.020
 MT1  plan-7  HA42  0.020
 MT1  plan-8  C9    0.020
 MT1  plan-8  N10   0.020
 MT1  plan-8  CM    0.020
 MT1  plan-8  C14   0.020

